diff --git a/solventmapcreator/polynomialanalysis/polynomialvaluecalculator.py b/solventmapcreator/polynomialanalysis/polynomialvaluecalculator.py
new file mode 100644
index 0000000000000000000000000000000000000000..d02cb2e4f87b5a3fa1ee2da0e0fab1ac733e83a5
--- /dev/null
+++ b/solventmapcreator/polynomialanalysis/polynomialvaluecalculator.py
@@ -0,0 +1,52 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+"""
+Script for calculating the Energy values when given polynomial coefficients.
+
+This copes with fitting to positive and negative plot regions as well as
+fitting over the full range.
+
+@author: mark
+"""
+
+import logging
+import numpy as np
+import numpy.polynomial.polynomial as poly
+
+logging.basicConfig()
+LOGGER = logging.getLogger(__name__)
+LOGGER.setLevel(logging.WARN)
+
+def calculate_polynomial_values(x_values, polynomial_coefficients):
+ """This evaluates the polynomial function for the given x values.
+ If a dict is given, signifying 2 different fitting regimes, that is used,
+ else it just calls polyval, assuming a single numpy array of coefficients
+ was given.
+ """
+ if type(polynomial_coefficients) is dict:
+ return calculate_poly_value_for_array_from_dict(x_values, polynomial_coefficients)
+ else:
+ return calculate_polynomial_value(x_values, polynomial_coefficients)
+
+def calculate_poly_value_for_array_from_dict(x_values, poly_coeffs):
+ """This calculates the polynomial values for the given x values,
+ using a different coefficient set depending on x value sign.
+ """
+ poly_values = np.empty(x_values.shape)
+ for i in range(len(x_values)):
+ poly_values[i] = calculate_poly_value_from_dict(x_values[i], poly_coeffs)
+ return poly_values
+
+
+def calculate_poly_value_from_dict(x_value, poly_coeffs):
+ """This calculates the polynomial value
+ """
+ if x_value < 0.0:
+ return calculate_polynomial_value(x_value, poly_coeffs["negative"])
+ else:
+ return calculate_polynomial_value(x_value, poly_coeffs["positive"])
+
+def calculate_polynomial_value(x_value, polynomial_coefficients):
+ """This calculates the value.
+ """
+ return poly.polyval(x_value, polynomial_coefficients)
diff --git a/solventmapcreator/test/polynomialanalysistest/polynomialvaluecalculatortest.py b/solventmapcreator/test/polynomialanalysistest/polynomialvaluecalculatortest.py
new file mode 100644
index 0000000000000000000000000000000000000000..5035ffba1368f8e6a602c206e7cf12b2aca54973
--- /dev/null
+++ b/solventmapcreator/test/polynomialanalysistest/polynomialvaluecalculatortest.py
@@ -0,0 +1,60 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+"""
+Script for testing the polynomialvaluecalculator.
+
+@author: mark
+"""
+
+import logging
+import numpy as np
+import unittest
+import solventmapcreator.polynomialanalysis.polynomialvaluecalculator as polyvalcalc
+
+logging.basicConfig()
+LOGGER = logging.getLogger(__name__)
+LOGGER.setLevel(logging.WARN)
+
+class PolynomialValueCalculatorTestCase(unittest.TestCase):
+ """Test case for the polynomialvaluecalculator script.
+ """
+ def setUp(self):
+ """Set up for tests
+ """
+ self.poly_coeff_dict = {"positive":np.array([0.5, 0.0, 1.0]),
+ "negative":np.array([0.5, 0.0, -1.0])}
+ self.input_array = np.array([x - 2.0 for x in range(5)])
+ def tearDown(self):
+ """Clean up after tests.
+ """
+ del self.poly_coeff_dict
+ def test_calculate_polynomial_values(self):
+ """Test to see if expected arrays are produced.
+ """
+ expected_array1 = np.array([-3.5, -0.5, 0.5, 1.5, 4.5])
+ actual_array1 = polyvalcalc.calculate_polynomial_values(self.input_array, self.poly_coeff_dict)
+ np.testing.assert_array_almost_equal(expected_array1, actual_array1)
+ expected_array2 = np.array([4.5, 1.5, 0.5, 1.5, 4.5])
+ actual_array2 = polyvalcalc.calculate_polynomial_values(self.input_array, self.poly_coeff_dict["positive"])
+ np.testing.assert_array_almost_equal(expected_array2, actual_array2)
+ def test_calculate_poly_value_for_array_from_dict(self):
+ """Test to see if expected array iss produced.
+ """
+ expected_array = np.array([-3.5, -0.5, 0.5, 1.5, 4.5])
+ actual_array = polyvalcalc.calculate_poly_value_for_array_from_dict(self.input_array, self.poly_coeff_dict)
+ np.testing.assert_array_almost_equal(expected_array, actual_array)
+ def test_calculate_poly_value_from_dict(self):
+ """Test to see if expected values are calculated based on sign.
+ """
+ expected_value1 = 1.5
+ actual_value1 = polyvalcalc.calculate_poly_value_from_dict(1.0, self.poly_coeff_dict)
+ self.assertAlmostEqual(expected_value1, actual_value1)
+ expected_value2 = -0.5
+ actual_value2 = polyvalcalc.calculate_poly_value_from_dict(-1.0, self.poly_coeff_dict)
+ self.assertAlmostEqual(expected_value2, actual_value2)
+ def test_calculate_polynomial_value(self):
+ """Test to see if expected value is returned.
+ """
+ expected_value = 1.5
+ actual_value = polyvalcalc.calculate_polynomial_value(1.0, self.poly_coeff_dict["positive"])
+ self.assertAlmostEqual(expected_value, actual_value)
diff --git a/solventmapcreator/test/solvationmapcreatortests.py b/solventmapcreator/test/solvationmapcreatortests.py
index 8f0c8a91a0389ef343d8fb6e4d2396090f3b6df3..0eec45cf1f8b643db4ca5e8459d488edd1d2f137 100644
--- a/solventmapcreator/test/solvationmapcreatortests.py
+++ b/solventmapcreator/test/solvationmapcreatortests.py
@@ -22,6 +22,7 @@ from solventmapcreator.test.solvationcalculationtest.fractionaloccupancycalculat
from solventmapcreator.test.polynomialanalysistest.polynomialdataanalysistest import PolynomialDataAnalysisTestCase
from solventmapcreator.test.polynomialanalysistest.polynomialcomparisontest import PolynomialComparisonTestCase
from solventmapcreator.test.polynomialanalysistest.polynomialplottingtest import PolynomialPlottingTestCase
+from solventmapcreator.test.polynomialanalysistest.polynomialvaluecalculatortest import PolynomialValueCalculatorTestCase
from solventmapcreator.test.clusteringanalysistest.matrixinputtest import MatrixInputTestCase
from solventmapcreator.test.clusteringanalysistest.clustercalculationtest import ClusterCalculationTestCase
from solventmapcreator.test.clusteringanalysistest.clusterstatisticstest import ClusterStatisticsTestCase
@@ -42,7 +43,8 @@ SOLVATION_CALCULATION_TEST_CASES = [SolvationCalculatorTestCase,
POLYNOMIAL_ANALYSIS_TEST_CASES = [PolynomialDataAnalysisTestCase,
PolynomialComparisonTestCase,
- PolynomialPlottingTestCase]
+ PolynomialPlottingTestCase,
+ PolynomialValueCalculatorTestCase]
CLUSTERING_ANALYSIS_TEST_CASES = [MatrixInputTestCase, ClusterCalculationTestCase,
ClusterStatisticsTestCase, ClusterAnalysisTestCase]